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root/OpenMD/branches/development/src/minimizers/CGFamilyMinimizer.cpp

Comparing:
trunk/src/minimizers/CGFamilyMinimizer.cpp (file contents), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/minimizers/CGFamilyMinimizer.cpp (file contents), Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

#	Line 1 | Line 1
1	<	#include <math.h>
1	>	/*
2	>	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	>	*
4	>	* The University of Notre Dame grants you ("Licensee") a
5	>	* non-exclusive, royalty free, license to use, modify and
6	>	* redistribute this software in source and binary code form, provided
7	>	* that the following conditions are met:
8	>	*
9	>	* 1. Redistributions of source code must retain the above copyright
10	>	*    notice, this list of conditions and the following disclaimer.
11	>	*
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13	>	*    notice, this list of conditions and the following disclaimer in the
14	>	*    documentation and/or other materials provided with the
15	>	*    distribution.
16	>	*
17	>	* This software is provided "AS IS," without a warranty of any
18	>	* kind. All express or implied conditions, representations and
19	>	* warranties, including any implied warranty of merchantability,
20	>	* fitness for a particular purpose or non-infringement, are hereby
21	>	* excluded.  The University of Notre Dame and its licensors shall not
22	>	* be liable for any damages suffered by licensee as a result of
23	>	* using, modifying or distributing the software or its
24	>	* derivatives. In no event will the University of Notre Dame or its
25	>	* licensors be liable for any lost revenue, profit or data, or for
26	>	* direct, indirect, special, consequential, incidental or punitive
27	>	* damages, however caused and regardless of the theory of liability,
28	>	* arising out of the use of or inability to use software, even if the
29	>	* University of Notre Dame has been advised of the possibility of
30	>	* such damages.
31	>	*
32	>	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	>	* research, please cite the appropriate papers when you publish your
34	>	* work.  Good starting points are:
35	>	*
36	>	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	>	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	>	*/
42	>
43	>	#include <cmath>
44
45	<	#include "minimizers/OOPSEMinimizer.hpp"
45	>	#include "minimizers/CGFamilyMinimizer.hpp"
46	>	#include "primitives/Molecule.hpp"
47		#include "utils/Utility.hpp"
48	+	#ifdef IS_MPI
49	+	#include <mpi.h>
50	+	#endif
51
52	<	CGFamilyMinmizer::CGFamilyMinmizer(SimInfo *theInfo, ForceFields* the_ff ,
7	<	MinimizerParameterSet * param)
8	<	:OOPSEMinimizer(theInfo, the_ff, param){
9	<	prevG.resize(ndim);
10	<	prevX.resize(ndim);
11	<	direction.resize(ndim);
52	>	namespace OpenMD {
53
54	<	stepSize = paramSet->getStepSize();
54	>	CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
55	>	prevG.resize(ndim);
56	>	prevX.resize(ndim);
57	>	direction.resize(ndim);
58
59	<	}
60	<	int CGFamilyMinmizer::checkConvg(){
17	<	double fTol;
18	<	double relativeFTol;  // relative tolerance
19	<	double deltaF;
20	<	double gTol;
21	<	double relativeGTol;
22	<	double gnorm;
23	<
59	>	stepSize = paramSet->getStepSize();
60	>	}
61
62	<	// test function tolerance test
63	<	fTol =paramSet->getFTol();
64	<	relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
65	<	deltaF = prevF - curF;
62	>	int CGFamilyMinimizer::checkConvg(){
63	>	RealType fTol;
64	>	RealType relativeFTol;  // relative tolerance
65	>	RealType deltaF;
66	>	RealType gTol;
67	>	RealType relativeGTol;
68	>	RealType gnorm;
69	>
70	>	// test function tolerance test
71	>	fTol =paramSet->getFTol();
72	>
73	>	relativeFTol = fTol * std::max(RealType(1.0), fabs(curF));  // relative tolerance
74	>
75	>	deltaF = prevF - curF;
76
77	<	if (fabs(deltaF) <= relativeFTol) {
77	>	if (fabs(deltaF) <= relativeFTol) {
78
79	<	if (bVerbose){
80	<	cout << "function value tolerance test passed" << endl;
81	<	cout << "ftol = " << fTol
82	<	<< "\tdeltaf = " << deltaF<< endl;
79	>	if (bVerbose){
80	>	std::cout << "function value tolerance test passed" << std::endl;
81	>	std::cout << "ftol = " << fTol
82	>	<< "\tdeltaf = " << deltaF<< std::endl;
83	>	}
84	>	return CONVG_FTOL;
85		}
37	–	return CONVG_FTOL;
38	–	}
86
87	<	//gradient tolerance test
88	<	gTol = paramSet->getGTol();
89	<	relativeGTol = gTol * std::max(1.0,fabs(curF));
87	>	//gradient tolerance test
88	>	gTol = paramSet->getGTol();
89	>	relativeGTol = gTol * std::max(RealType(1.0), fabs(curF));
90
91		#ifndef IS_MPI
92	<	gnorm = sqrt(dotProduct(curG, curG));
92	>	gnorm = sqrt(dotProduct(curG, curG));
93		#else
94	<	double localDP;
95	<	double globalDP;
94	>	RealType localDP;
95	>	RealType globalDP;
96
97	<	localDP = dotProduct(curG, curG);
98	<	MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
99	<	gnorm  = sqrt(globalDP);
97	>	localDP = dotProduct(curG, curG);
98	>	MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
99	>	gnorm  = sqrt(globalDP);
100		#endif
101
102	<	if (gnorm <= relativeGTol) {
103	<	cout << "gradient tolerance test" << endl;
104	<	cout << "gnorm = " << gnorm
105	<	<< "\trelativeGTol = " << relativeGTol<< endl;
106	<	return CONVG_GTOL;
107	<	}
102	>	if (gnorm <= relativeGTol) {
103	>	std::cout << "gradient tolerance test" << std::endl;
104	>	std::cout << "gnorm = " << gnorm
105	>	<< "\trelativeGTol = " << relativeGTol<< std::endl;
106	>	return CONVG_GTOL;
107	>	}
108
109	<	//absolute gradient tolerance test
109	>	//absolute gradient tolerance test
110
111	<	if (gnorm <= gTol) {
112	<	cout << "absolute gradient tolerance test" << endl;
113	<	cout << "gnorm = " << gnorm
114	<	<< "\tgTol = " << gTol<< endl;
115	<	return CONVG_ABSGTOL;
116	<	}
111	>	if (gnorm <= gTol) {
112	>	std::cout << "absolute gradient tolerance test" << std::endl;
113	>	std::cout << "gnorm = " << gnorm
114	>	<< "\tgTol = " << gTol<< std::endl;
115	>	return CONVG_ABSGTOL;
116	>	}
117
118	<	/*
119	<	//test step tolerance test
73	<
74	<	double stepTol = paramSet->getStepTol();
75	<	double snorm = stepTolNorm();
76	<	double xnorm =  Norm2(curX);
77	<	double sTol  = stepTol*max(1.0, xnorm);
78	<	if (snorm  <= sTol) {
79	<	cout << "step tolerance test passed" << endl;
80	<	cout << "stol = " << sTol
81	<	<< "\tsnorm = " << snorm<< endl;
82	<	return CONVG_STEPTOL;
118	>	// did not converge yet
119	>	return CONVG_UNCONVG;
120		}
84	–	*/
85	–	// did not converge yet
86	–	return CONVG_UNCONVG;
87	–	}
121
122	+	}

Comparing:
trunk/src/minimizers/CGFamilyMinimizer.cpp (property svn:keywords), Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/development/src/minimizers/CGFamilyMinimizer.cpp (property svn:keywords), Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

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